pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.95	AttenGpKa training set	0	-1	O=[N+]([O-])c1n[nH]c(CCc2nc([N+](=O)[O-])n[nH]2)n1	O=[N+]([O-])c1n[n-]c(CCc2nc([N+](=O)[O-])n[nH]2)n1	mol25582	O=[N+]([O-])c1n[nH]c(CCc2nc([N+](=O)[O-])n[nH]2)n1
6.52	AttenGpKa training set	0	-1	O=[N+]([O-])c1n[nH]c(CCc2nc([N+](=O)[O-])n[nH]2)n1	O=[N+]([O-])c1n[n-]c(CCc2nc([N+](=O)[O-])n[nH]2)n1	mol25582	O=[N+]([O-])c1n[nH]c(CCc2nc([N+](=O)[O-])n[nH]2)n1